2-[4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol

C21H29FN4O — CID 45189096

IUPAC2-[4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol
SMILESCC(C)=CCN1CCN(Cc2cn[nH]c2-c2ccc(F)cc2)CC1CCO
InChIInChI=1S/C21H29FN4O/c1-16(2)7-9-26-11-10-25(15-20(26)8-12-27)14-18-13-23-24-21(18)17-3-5-19(22)6-4-17/h3-7,13,20,27H,8-12,14-15H2,1-2H3,(H,23,24)
InChIKeySZPDCCRGRCIYDA-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.05
Rot. Bonds7

About 2-[4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol

2-[4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol (PubChem CID 45189096) has the molecular formula C21H29FN4O and a molecular weight of 372.49 g/mol. Its IUPAC name is 2-[4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol
PubChem CID45189096
Molecular FormulaC21H29FN4O
Molecular Weight372.49 g/mol
Exact Mass372.23
IUPAC Name2-[4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol
SMILESCC(C)=CCN1CCN(Cc2cn[nH]c2-c2ccc(F)cc2)CC1CCO
InChIInChI=1S/C21H29FN4O/c1-16(2)7-9-26-11-10-25(15-20(26)8-12-27)14-18-13-23-24-21(18)17-3-5-19(22)6-4-17/h3-7,13,20,27H,8-12,14-15H2,1-2H3,(H,23,24)
InChIKeySZPDCCRGRCIYDA-UHFFFAOYSA-N
XLogP3.05
TPSA55.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-{[5-(4-Fluorophenyl)-1h-Pyrazol-4-Yl]methyl}-N-Methylethane-1,2-Diamine
CID 86304614
3-(1-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)propan-1-ol
CID 16187516
[3-benzyl-1-(1H-pyrazol-3-ylmethyl)piperidin-3-yl]methanol
CID 16188170
2-[1-(3,4-difluorobenzyl)-4-(1H-pyrazol-3-ylmethyl)piperazin-2-yl]ethanol
CID 16190588
2-[4-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-1-(4-methylbenzyl)-2-piperazinyl]ethanol
CID 16188712
2-{1-(4-fluorobenzyl)-4-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-2-piperazinyl}ethanol
CID 16190340
2-[4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-(2-phenylethyl)-2-piperazinyl]ethanol
CID 16191709
(2S)-1-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}-4-methyl-2-phenylpiperazine
CID 16192301
2-[4-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-1-(3-methylbutyl)-2-piperazinyl]ethanol
CID 16190812
4-[(4-fluorophenyl)methylidene]-1-[2-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]ethyl]piperidine
CID 9886126
2-[4-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-(2-phenylethyl)piperazin-2-yl]ethanol
CID 16188292
{3-(2-methylbenzyl)-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methanol
CID 16190408

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol?
The IUPAC name of 2-[4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol (CID 45189096) is 2-[4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol?
The canonical SMILES for 2-[4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol is CC(C)=CCN1CCN(Cc2cn[nH]c2-c2ccc(F)cc2)CC1CCO.
What is the InChIKey of 2-[4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol?
The InChIKey is SZPDCCRGRCIYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O/c1-16(2)7-9-26-11-10-25(15-20(26)8-12-27)14-18-13-23-24-21(18)17-3-5-19(22)6-4-17/h3-7,13,20,27H,8-12,14-15H2,1-2H3,(H,23,24).
What are the key properties of 2-[4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol?
2-[4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol has a molecular weight of 372.49 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol is sourced from PubChem (CID 45189096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).